1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea

C13H20N2OS — CID 114941586

IUPAC1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea
SMILESCCOC(C)(C)CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-4-16-13(2,3)10-14-12(17)15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H2,14,15,17)
InChIKeyQHMXIEINDLILHC-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea

1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea (PubChem CID 114941586) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea
PubChem CID114941586
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea
SMILESCCOC(C)(C)CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-4-16-13(2,3)10-14-12(17)15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H2,14,15,17)
InChIKeyQHMXIEINDLILHC-UHFFFAOYSA-N
XLogP2.79
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-(2-ethoxy-2-methylpropyl)-3-ethylthiourea
CID 114941584
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
CID 115594241
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
2-(phenylcarbamothioylamino)acetic acid
CID 3000722

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea?
The IUPAC name of 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea (CID 114941586) is 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea is CCOC(C)(C)CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea?
The InChIKey is QHMXIEINDLILHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-16-13(2,3)10-14-12(17)15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea?
1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea has a molecular weight of 252.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea is sourced from PubChem (CID 114941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).